Nummularine B

Overview IFRA Request a quote

  • Identifiers

    CAS number
    53947-96-9

    Molecular formula
    C32H41N5O6

    SMILES
    CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)NC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.44%
    Savory 32.37%
    Cooling 27.42%
    Roasted 25.95%
    Meaty 25.61%
    Popcorn 21.86%
    Cooked 21.27%
    Nutty 18.86%
    Bitter 17.22%
    Milky 16.84%

     

    Flavor
    Bitter 89.91%
    Odorless 30.6%
    Bland 25.36%
    Sweet-like 20.12%
    Cedarleaf 19.72%
    Nitrile 18.91%
    Lovage 18.2%
    Parsley 17.7%
    Heather 17.65%
    Broom 17.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    9.49 (weak base)

    Molecular weight
    591.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2227°C

    Flash point

    • 275.35 ˚C est.

  • Synonyms

    • Nummularine B
    • N-Demethylamphibine H
    • Daechuine S27
    • 53947-96-9
    • N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
    • N-[1-[(13Z)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
    • Propanamide, 2-(methylamino)-N-(2-methyl-1-((3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo(3,2-b)(1,5,8)oxadiazacyclopentadecin-1(2H)-yl)carbonyl)propyl)-
    • SCHEMBL29885716
    • CHEBI:180633
    • N-(1-{10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.0^{3,7}]nonadeca-1(19),13,15,17-tetraen-6-yl}-3-methyl-1-oxobutan-2-yl)-2-(methylamino)propanamide
    • 53947-96-9

  • Applications

    Nummularine B (CAS 53947-96-9) is a natural product used in research and development as a chemical building block and analytical reference material: it can serve as an intermediate in organic synthesis, a scaffold for medicinal chemistry and lead-discovery work evaluating pharmacological activity in vitro, and a standard for isolation and analytical characterization in natural products studies; it may also be employed as a reference in analytical workflows for plant-extract profiling, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.11
    methanol 35.61
    isopropanol 6.6
    water 0.7
    ethyl acetate 16.57
    n-propanol 11.05
    acetone 18.33
    n-butanol 7.68
    acetonitrile 9.62
    DMF 69.41
    toluene 4.47
    isobutanol 6.45
    1,4-dioxane 18.77
    methyl acetate 20.99
    THF 40.17
    2-butanone 21.54
    n-pentanol 7.86
    sec-butanol 7.72
    n-hexane 0.22
    ethylene glycol 11.86
    NMP 139.84
    cyclohexane 0.26
    DMSO 49.3
    n-butyl acetate 5.54
    n-octanol 3.09
    chloroform 49.16
    n-propyl acetate 8.46
    acetic acid 173.33
    dichloromethane 44.71
    cyclohexanone 38.0
    propylene glycol 15.63
    isopropyl acetate 8.33
    DMAc 144.05
    2-ethoxyethanol 32.0
    isopentanol 5.38
    n-heptane 0.2
    ethyl formate 18.2
    1,2-dichloroethane 17.89
    n-hexanol 4.19
    2-methoxyethanol 45.87
    isobutyl acetate 4.46
    tetrachloromethane 6.16
    n-pentyl acetate 8.22
    transcutol 35.08
    n-heptanol 4.18
    ethylbenzene 1.78
    MIBK 5.62
    2-propoxyethanol 24.44
    tert-butanol 4.6
    MTBE 3.32
    2-butoxyethanol 19.41
    propionic acid 40.34
    o-xylene 2.83
    formic acid 114.64
    diethyl ether 4.45
    m-xylene 2.38
    p-xylene 2.7
    chlorobenzene 9.14
    dimethyl carbonate 25.3
    n-octane 0.14
    formamide 79.69
    cyclopentanone 51.81
    2-pentanone 13.86
    anisole 5.45
    cyclopentyl methyl ether 10.47
    gamma-butyrolactone 75.48
    1-methoxy-2-propanol 28.95
    pyridine 27.96
    3-pentanone 12.87
    furfural 67.33
    n-dodecane 0.11
    diethylene glycol 26.94
    diisopropyl ether 0.95
    tert-amyl alcohol 6.17
    acetylacetone 23.28
    n-hexadecane 0.12
    acetophenone 11.38
    methyl propionate 22.38
    isopentyl acetate 4.9
    trichloroethylene 59.37
    n-nonanol 3.24
    cyclohexanol 7.47
    benzyl alcohol 13.05
    2-ethylhexanol 2.17
    isooctanol 2.89
    dipropyl ether 2.57
    1,2-dichlorobenzene 8.74
    ethyl lactate 12.53
    propylene carbonate 37.39
    n-methylformamide 50.26
    2-pentanol 4.24
    n-pentane 0.22
    1-propoxy-2-propanol 13.44
    1-methoxy-2-propyl acetate 11.77
    2-(2-methoxypropoxy) propanol 13.3
    mesitylene 1.04
    ε-caprolactone 40.01
    p-cymene 1.05
    epichlorohydrin 55.54
    1,1,1-trichloroethane 14.79
    2-aminoethanol 19.53
    morpholine-4-carbaldehyde 81.85
    sulfolane 99.31
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 16.74
    n-hexyl acetate 7.64
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 16.91
    sec-butyl acetate 5.02
    tert-butyl acetate 5.43
    decalin 0.19
    glycerin 34.23
    diglyme 28.11
    acrylic acid 61.85
    isopropyl myristate 2.01
    n-butyric acid 35.31
    acetyl acetate 18.95
    di(2-ethylhexyl) phthalate 4.99
    ethyl propionate 8.06
    nitromethane 116.3
    1,2-diethoxyethane 7.38
    benzonitrile 9.78
    trioctyl phosphate 3.16
    1-bromopropane 5.66
    gamma-valerolactone 97.8
    n-decanol 2.05
    triethyl phosphate 4.65
    4-methyl-2-pentanol 2.11
    propionitrile 8.68
    vinylene carbonate 42.3
    1,1,2-trichlorotrifluoroethane 100.94
    DMS 11.44
    cumene 1.16
    2-octanol 2.25
    2-hexanone 8.95
    octyl acetate 3.95
    limonene 1.3
    1,2-dimethoxyethane 22.51
    ethyl orthosilicate 4.05
    tributyl phosphate 3.43
    diacetone alcohol 14.2
    N,N-dimethylaniline 4.57
    acrylonitrile 17.37
    aniline 12.07
    1,3-propanediol 21.27
    bromobenzene 7.76
    dibromomethane 19.09
    1,1,2,2-tetrachloroethane 41.54
    2-methyl-cyclohexyl acetate 4.95
    tetrabutyl urea 5.19
    diisobutyl methanol 0.93
    2-phenylethanol 8.13
    styrene 2.43
    dioctyl adipate 4.9
    dimethyl sulfate 47.19
    ethyl butyrate 5.26
    methyl lactate 32.02
    butyl lactate 11.92
    diethyl carbonate 4.45
    propanediol butyl ether 18.85
    triethyl orthoformate 5.1
    p-tert-butyltoluene 0.89
    methyl 4-tert-butylbenzoate 10.32
    morpholine 27.53
    tert-butylamine 1.57
    n-dodecanol 1.3
    dimethoxymethane 31.69
    ethylene carbonate 29.63
    cyrene 29.34
    2-ethoxyethyl acetate 17.0
    2-ethylhexyl acetate 4.01
    1,2,4-trichlorobenzene 13.92
    4-methylpyridine 21.46
    dibutyl ether 2.16
    2,6-dimethyl-4-heptanol 0.93
    DEF 28.93
    dimethyl isosorbide 18.51
    tetrachloroethylene 29.24
    eugenol 12.96
    triacetin 15.29
    span 80 12.68
    1,4-butanediol 13.66
    1,1-dichloroethane 15.53
    2-methyl-1-pentanol 6.03
    methyl formate 42.55
    2-methyl-1-butanol 6.71
    n-decane 0.21
    butyronitrile 6.25
    3,7-dimethyl-1-octanol 2.0
    1-chlorooctane 1.17
    1-chlorotetradecane 0.4
    n-nonane 0.18
    undecane 0.14
    tert-butylcyclohexane 0.15
    cyclooctane 0.12
    cyclopentanol 12.83
    tetrahydropyran 10.57
    tert-amyl methyl ether 3.99
    2,5,8-trioxanonane 17.91
    1-hexene 1.09
    2-isopropoxyethanol 16.91
    2,2,2-trifluoroethanol 70.6
    methyl butyrate 11.41

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction